2-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-6-methylpyridine-3-carboxamide

• ChemBase编号: 818524
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(c(C(=O)N)ccc(n1)C)N1CC(CO)(CCCc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)c1nc(C)ccc1C(=O)N
• InChI: InChI=1S/C22H29N3O2/c1-17-10-11-19(20(23)27)21(24-17)25-14-6-13-22(15-25,16-26)12-5-9-18-7-3-2-4-8-18/h2-4,7-8,10-11,26H,5-6,9,12-16H2,1H3,(H2,23,27)
• InChIKey: ZBOHQSZPKZKQAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-6-methylpyridine-3-carboxamide
• IUPAC传统名: 2-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-6-methylpyridine-3-carboxamide
• 别名: 2-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-6-methylnicotinamide

理论计算性质

JChem

• Log P: 3.2201638
• 摩尔折射率: 108.9975 cm^3
• 极化性: 41.150864 Å^3
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.0129595
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6757307
• LogD (pH = 7.4): 3.2063134

Provided by Chembridge

• Log P: 3.17
• LOG S: -4.59
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2